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{
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{
"id": "mp-1042685",
"created_at": "2022-09-04T14:46:12.822692Z",
"structure_string": "Ca8 Mn16 Co8 O56\n1.0\n6.794080 -0.089583 0.000000\n-2.008455 10.915382 0.000000\n0.000000 0.000000 14.503966\nCa Mn Co O\n8 16 8 56\ndirect\n0.083219 0.737281 0.507935 Ca\n0.322721 0.977112 0.873885 Ca\n0.677279 0.522888 0.373885 Ca\n0.677279 0.022888 0.126115 Ca\n0.322721 0.477112 0.626115 Ca\n0.083219 0.237281 0.992065 Ca\n0.916781 0.262719 0.492065 Ca\n0.916781 0.762719 0.007935 Ca\n0.834276 0.980358 0.869025 Mn\n0.414151 0.685196 0.015592 Mn\n0.414151 0.185196 0.484408 Mn\n0.585849 0.314804 0.984408 Mn\n0.503401 0.797224 0.709731 Mn\n0.496599 0.702776 0.209731 Mn\n0.496599 0.202776 0.290269 Mn\n0.503401 0.297224 0.790269 Mn\n0.585849 0.814804 0.515592 Mn\n0.871936 0.477252 0.141394 Mn\n0.128064 0.022748 0.641394 Mn\n0.128064 0.522748 0.858606 Mn\n0.165724 0.519642 0.369025 Mn\n0.834276 0.480358 0.630975 Mn\n0.165724 0.019642 0.130975 Mn\n0.871936 0.977252 0.358606 Mn\n0.630064 0.075380 0.674597 Co\n0.369936 0.424620 0.174597 Co\n0.369936 0.924620 0.325403 Co\n0.630064 0.575380 0.825403 Co\n0.993480 0.252825 0.753831 Co\n0.006520 0.247175 0.253831 Co\n0.006520 0.747175 0.246169 Co\n0.993480 0.752825 0.746169 Co\n0.760435 0.957748 0.978987 O\n0.239565 0.542252 0.478987 O\n0.239565 0.042252 0.021013 O\n0.760435 0.457748 0.521013 O\n0.985405 0.871578 0.856264 O\n0.014595 0.628422 0.356264 O\n0.014595 0.128422 0.143736 O\n0.985405 0.371578 0.643736 O\n0.999302 0.116863 0.855274 O\n0.000698 0.383137 0.355274 O\n0.000698 0.883137 0.144726 O\n0.999302 0.616863 0.644726 O\n0.668203 0.949540 0.286151 O\n0.331797 0.550460 0.786151 O\n0.331797 0.050460 0.713849 O\n0.668203 0.449540 0.213849 O\n0.976797 0.133026 0.359027 O\n0.023203 0.366974 0.859027 O\n0.023203 0.866974 0.640973 O\n0.976797 0.633026 0.140973 O\n0.050021 0.883331 0.340841 O\n0.391324 0.827546 0.441037 O\n0.949979 0.616669 0.840841 O\n0.050021 0.383331 0.159159 O\n0.724263 0.709923 0.482253 O\n0.275737 0.790077 0.982253 O\n0.275737 0.290077 0.517747 O\n0.724263 0.209923 0.017747 O\n0.774072 0.954207 0.467630 O\n0.225928 0.545793 0.967630 O\n0.225928 0.045793 0.532370 O\n0.774072 0.454207 0.032370 O\n0.415508 0.207684 0.896919 O\n0.584492 0.292316 0.396919 O\n0.584492 0.792316 0.103081 O\n0.415508 0.707684 0.603081 O\n0.710404 0.216037 0.758242 O\n0.289596 0.283963 0.258242 O\n0.289596 0.783963 0.241758 O\n0.710404 0.716037 0.741758 O\n0.625673 0.450916 0.705864 O\n0.374327 0.049084 0.205864 O\n0.374327 0.549084 0.294136 O\n0.625673 0.950916 0.794136 O\n0.269859 0.294818 0.733318 O\n0.730141 0.205182 0.233318 O\n0.730141 0.705182 0.266682 O\n0.269859 0.794818 0.766682 O\n0.617152 0.410708 0.880631 O\n0.382848 0.089292 0.380631 O\n0.382848 0.589292 0.119369 O\n0.617152 0.910708 0.619369 O\n0.391324 0.327546 0.058963 O\n0.608676 0.172454 0.558963 O\n0.608676 0.672454 0.941037 O\n0.949979 0.116669 0.659159 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Co",
"O"
],
"chemical_system": "Ca-Co-Mn-O",
"density": 3.972688244385583,
"density_atomic": 0.0820127262012281,
"volume": 1073.0042040558608,
"volume_molar": 7.34293449192745,
"formula_full": "Ca8 Mn16 Co8 O56",
"formula_reduced": "CaMn2CoO7",
"formula_anonymous": "ABC2D7",
"energy": -651.64648384,
"energy_per_atom": -7.40507368,
"energy_above_hull": null,
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"energy_uncorrected": -573.38248384,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.838000Z",
"spacegroup": 14
},
{
"id": "mp-772647",
"created_at": "2022-09-04T14:39:58.613570Z",
"structure_string": "Li16 Cr16 P16 O64\n1.0\n5.050137 8.833184 0.000000\n-5.050137 8.833184 0.000000\n0.000000 2.888661 16.603359\nLi Cr P O\n16 16 16 64\ndirect\n0.815286 0.198270 0.003470 Li\n0.198270 0.815286 0.503470 Li\n0.574785 0.699728 0.252193 Li\n0.081755 0.252323 0.251498 Li\n0.313218 0.142578 0.003263 Li\n0.699728 0.574785 0.752193 Li\n0.812813 0.701157 0.003797 Li\n0.252323 0.081755 0.751498 Li\n0.142578 0.313218 0.503263 Li\n0.701157 0.812813 0.503797 Li\n0.575693 0.198145 0.251942 Li\n0.080462 0.755122 0.253571 Li\n0.313376 0.641205 0.004569 Li\n0.198145 0.575693 0.751942 Li\n0.755122 0.080462 0.753571 Li\n0.641205 0.313376 0.504569 Li\n0.266061 0.889468 0.128114 Cr\n0.766179 0.439371 0.130412 Cr\n0.889468 0.266061 0.628114 Cr\n0.439371 0.766179 0.630412 Cr\n0.339312 0.995959 0.382211 Cr\n0.883764 0.509381 0.377402 Cr\n0.995959 0.339312 0.882211 Cr\n0.509381 0.883764 0.877402 Cr\n0.265190 0.388008 0.128397 Cr\n0.771125 0.935837 0.129964 Cr\n0.388008 0.265190 0.628397 Cr\n0.935837 0.771125 0.629964 Cr\n0.838615 0.002139 0.382705 Cr\n0.383927 0.501919 0.379017 Cr\n0.002139 0.838615 0.882705 Cr\n0.501919 0.383927 0.879017 Cr\n0.918728 0.098614 0.190790 P\n0.098614 0.918728 0.690790 P\n0.984846 0.170186 0.437535 P\n0.536278 0.666575 0.439028 P\n0.170186 0.984846 0.937535 P\n0.666575 0.536278 0.939028 P\n0.420387 0.039686 0.189972 P\n0.915495 0.600029 0.191741 P\n0.039686 0.420387 0.689972 P\n0.600029 0.915495 0.691741 P\n0.485116 0.166656 0.437793 P\n0.038712 0.667255 0.439677 P\n0.166656 0.485116 0.937793 P\n0.667255 0.038712 0.939677 P\n0.416183 0.539870 0.190448 P\n0.539870 0.416183 0.690448 P\n0.340974 0.653117 0.117036 O\n0.076786 0.950778 0.203523 O\n0.569342 0.531309 0.203618 O\n0.752669 0.419509 0.009605 O\n0.653117 0.340974 0.617036 O\n0.553161 0.507175 0.436047 O\n0.242537 0.989562 0.011573 O\n0.938784 0.241381 0.184885 O\n0.950778 0.076786 0.703523 O\n0.123111 0.006975 0.430706 O\n0.531309 0.569342 0.703618 O\n0.419509 0.752669 0.509605 O\n0.507175 0.553161 0.936047 O\n0.470593 0.766274 0.359478 O\n0.990704 0.276476 0.361814 O\n0.450601 0.878156 0.177952 O\n0.989562 0.242537 0.511573 O\n0.241381 0.938784 0.684885 O\n0.006975 0.123111 0.930706 O\n0.692345 0.651712 0.450186 O\n0.850565 0.602282 0.113811 O\n0.308387 0.103911 0.265806 O\n0.801591 0.599013 0.264450 O\n0.766274 0.470593 0.859478 O\n0.276476 0.990704 0.861814 O\n0.878156 0.450601 0.677952 O\n0.345420 0.151300 0.115770 O\n0.073367 0.451323 0.203386 O\n0.336840 0.154269 0.447782 O\n0.651712 0.692345 0.950186 O\n0.602282 0.850565 0.613811 O\n0.103911 0.308387 0.765806 O\n0.599013 0.801591 0.764450 O\n0.574433 0.028559 0.202314 O\n0.747638 0.923447 0.011750 O\n0.151300 0.345420 0.615770 O\n0.054803 0.508867 0.434098 O\n0.245965 0.484801 0.010325 O\n0.938674 0.740528 0.187865 O\n0.451323 0.073367 0.703386 O\n0.154269 0.336839 0.947782 O\n0.627901 0.005757 0.433001 O\n0.028559 0.574433 0.702314 O\n0.923447 0.747638 0.511750 O\n0.508867 0.054803 0.934098 O\n0.489014 0.270023 0.360099 O\n0.971664 0.772621 0.361875 O\n0.484801 0.245965 0.510325 O\n0.450822 0.377714 0.176882 O\n0.740528 0.938674 0.687865 O\n0.005757 0.627901 0.933001 O\n0.195633 0.650118 0.450795 O\n0.856391 0.096645 0.112658 O\n0.805906 0.099165 0.263635 O\n0.302139 0.598887 0.266584 O\n0.270023 0.489014 0.860099 O\n0.772621 0.971664 0.861875 O\n0.377714 0.450822 0.676882 O\n0.650118 0.195633 0.950795 O\n0.833694 0.162984 0.446696 O\n0.096645 0.856391 0.612658 O\n0.099165 0.805906 0.763635 O\n0.598887 0.302139 0.766584 O\n0.162984 0.833694 0.946696 O\n",
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"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.7604837024743984,
"density_atomic": 0.07560867575567212,
"volume": 1481.3114881409335,
"volume_molar": 7.9648806169551545,
"formula_full": "Li16 Cr16 P16 O64",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
"energy": -868.41995738,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:42.584000Z",
"spacegroup": 9
},
{
"id": "mp-530398",
"created_at": "2022-09-04T14:40:06.051212Z",
"structure_string": "Li13 Mn21 O48\n1.0\n2.918943 5.092405 0.000000\n-2.918943 5.092405 0.000000\n0.000000 0.035458 28.713394\nLi Mn O\n13 21 48\ndirect\n0.832929 0.832929 0.357970 Li\n0.169254 0.169254 0.144789 Li\n0.166388 0.166388 0.333381 Li\n0.158573 0.158573 0.522816 Li\n0.499602 0.499602 0.307560 Li\n0.497715 0.497715 0.684758 Li\n0.666633 0.666633 0.583295 Li\n0.835592 0.835592 0.481827 Li\n0.833784 0.833784 0.856951 Li\n0.174670 0.174670 0.643755 Li\n0.166934 0.166934 0.832843 Li\n0.500370 0.500370 0.808811 Li\n0.834988 0.834988 0.979477 Li\n0.499624 0.499624 0.000692 Mn\n0.664970 0.168490 0.083265 Mn\n0.665685 0.665685 0.083618 Mn\n0.834198 0.834198 0.167846 Mn\n0.001917 0.496029 0.250149 Mn\n0.168490 0.664970 0.083265 Mn\n0.001929 0.001929 0.250174 Mn\n0.330483 0.836436 0.416698 Mn\n0.496029 0.001917 0.250149 Mn\n0.330884 0.330884 0.416543 Mn\n0.499999 0.499999 0.501859 Mn\n0.666705 0.166647 0.583303 Mn\n0.836436 0.330483 0.416698 Mn\n0.833279 0.833279 0.664721 Mn\n0.002892 0.496767 0.749905 Mn\n0.166647 0.666705 0.583303 Mn\n0.002435 0.002435 0.750056 Mn\n0.330663 0.839429 0.916670 Mn\n0.330646 0.330646 0.916581 Mn\n0.496767 0.002892 0.749905 Mn\n0.839429 0.330663 0.916670 Mn\n0.352662 0.352662 0.043876 O\n0.482627 0.482627 0.119197 O\n0.349677 0.790823 0.044213 O\n0.790823 0.349677 0.044213 O\n0.537652 0.984375 0.122705 O\n0.688923 0.688923 0.209927 O\n0.847227 0.847227 0.046994 O\n0.984375 0.537652 0.122705 O\n0.833353 0.833353 0.285173 O\n0.687797 0.124144 0.210367 O\n0.124144 0.687797 0.210367 O\n0.982623 0.982623 0.122747 O\n0.860031 0.320544 0.284474 O\n0.013202 0.013202 0.382086 O\n0.166513 0.166513 0.214216 O\n0.320544 0.860031 0.284474 O\n0.166267 0.166267 0.452377 O\n0.010826 0.473272 0.382287 O\n0.473272 0.010826 0.382287 O\n0.319386 0.319386 0.284653 O\n0.203111 0.646417 0.455724 O\n0.347948 0.347948 0.543848 O\n0.499613 0.499613 0.381719 O\n0.646417 0.203111 0.455724 O\n0.490403 0.490403 0.617710 O\n0.333704 0.792575 0.540643 O\n0.792575 0.333704 0.540643 O\n0.646251 0.646251 0.457059 O\n0.687024 0.687024 0.709584 O\n0.540701 0.999610 0.625986 O\n0.842879 0.842879 0.548903 O\n0.999610 0.540701 0.625986 O\n0.833737 0.833737 0.784934 O\n0.686849 0.130249 0.710919 O\n0.130249 0.686849 0.710919 O\n0.985299 0.985299 0.622762 O\n0.860122 0.322404 0.784463 O\n0.013299 0.013299 0.882140 O\n0.166981 0.166981 0.714208 O\n0.322404 0.860122 0.784463 O\n0.167140 0.167140 0.951786 O\n0.012090 0.475066 0.882309 O\n0.320065 0.320065 0.784663 O\n0.475066 0.012090 0.882309 O\n0.205438 0.647636 0.956698 O\n0.500148 0.500148 0.881917 O\n0.647636 0.205438 0.956698 O\n0.647109 0.647109 0.957306 O\n",
"nsites": 82,
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"elements": [
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"Mn",
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],
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"density": 3.913750091742296,
"density_atomic": 0.09606181239537559,
"volume": 853.6170404791101,
"volume_molar": 6.269026796219292,
"formula_full": "Li13 Mn21 O48",
"formula_reduced": "Li13Mn21O48",
"formula_anonymous": "A13B21C48",
"energy": -619.79385676,
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"updated_at": "2021-11-28T01:34:53.711000Z",
"spacegroup": 8
},
{
"id": "mp-1247699",
"created_at": "2022-09-04T14:39:16.737102Z",
"structure_string": "Sr4 Ca12 Mn16 O40\n1.0\n-0.063589 -0.004493 5.592233\n11.113241 -0.024817 -0.128926\n-0.031343 15.450588 -0.018305\nSr Ca Mn O\n4 12 16 40\ndirect\n0.008675 0.002220 0.113358 Sr\n0.981487 0.514103 0.377056 Sr\n0.512085 0.239921 0.388447 Sr\n0.510822 0.231734 0.117499 Sr\n0.023808 0.994295 0.613544 Ca\n0.958095 0.543577 0.129286 Ca\n0.965731 0.545087 0.628981 Ca\n0.979002 0.518905 0.871649 Ca\n0.009843 0.960262 0.384570 Ca\n0.010117 0.958177 0.882734 Ca\n0.544958 0.232381 0.890723 Ca\n0.523335 0.766809 0.376841 Ca\n0.517446 0.759579 0.873839 Ca\n0.483685 0.224836 0.621209 Ca\n0.500435 0.778072 0.121425 Ca\n0.506913 0.780485 0.621841 Ca\n0.510785 0.992196 0.993547 Mn\n0.512063 0.995813 0.498056 Mn\n0.466644 0.508521 0.985195 Mn\n0.466384 0.505409 0.498358 Mn\n0.046985 0.247275 0.994194 Mn\n0.031629 0.238333 0.505992 Mn\n0.992660 0.742679 0.000989 Mn\n0.999783 0.747849 0.503940 Mn\n0.941043 0.268398 0.247525 Mn\n0.914381 0.270508 0.742363 Mn\n0.008064 0.755667 0.248007 Mn\n0.007301 0.756714 0.747147 Mn\n0.526727 0.991665 0.252780 Mn\n0.523824 0.994129 0.752000 Mn\n0.502602 0.518722 0.252598 Mn\n0.502337 0.515056 0.744831 Mn\n0.195422 0.592424 0.249911 O\n0.185674 0.588667 0.753624 O\n0.716819 0.404702 0.204581 O\n0.703182 0.399990 0.681154 O\n0.825148 0.897180 0.240144 O\n0.838187 0.906171 0.735427 O\n0.661725 0.149390 0.251832 O\n0.609752 0.162080 0.753607 O\n0.709700 0.657274 0.228431 O\n0.713492 0.660751 0.725057 O\n0.295862 0.860084 0.271084 O\n0.299821 0.856185 0.771443 O\n0.301894 0.354599 0.518861 O\n0.339768 0.350790 0.997616 O\n0.293277 0.856985 0.484769 O\n0.270593 0.848180 0.981852 O\n0.761428 0.148661 0.001620 O\n0.728595 0.148585 0.511680 O\n0.689512 0.627619 0.026236 O\n0.705607 0.626436 0.521624 O\n0.772927 0.877791 0.012001 O\n0.785306 0.886510 0.516846 O\n0.241501 0.095892 0.476317 O\n0.255819 0.100563 0.969597 O\n0.188016 0.604010 0.501995 O\n0.166008 0.591067 0.996670 O\n0.589615 0.987295 0.377671 O\n0.594461 0.985490 0.873157 O\n0.530774 0.475066 0.375566 O\n0.571047 0.484800 0.869938 O\n0.459775 0.997859 0.126661 O\n0.445037 0.998159 0.626946 O\n0.068991 0.238939 0.127987 O\n0.069613 0.209039 0.633794 O\n0.073178 0.752055 0.123775 O\n0.082721 0.757164 0.626879 O\n0.992889 0.286049 0.378523 O\n0.968382 0.301416 0.873163 O\n0.943517 0.745861 0.376662 O\n0.932779 0.739320 0.874507 O\n",
"nsites": 72,
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"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.065179276586706,
"density_atomic": 0.07499307996818595,
"volume": 960.0885845806613,
"volume_molar": 8.03026194224154,
"formula_full": "Sr4 Ca12 Mn16 O40",
"formula_reduced": "SrCa3Mn4O10",
"formula_anonymous": "AB3C4D10",
"energy": -556.7978137800001,
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"updated_at": "2021-11-28T01:34:31.743000Z",
"spacegroup": 1
},
{
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{
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"created_at": "2022-09-04T14:42:40.573545Z",
"structure_string": "Sr20 Mn16 B4 O50\n1.0\n0.000000 0.000000 -7.838880\n15.341812 -8.049943 -3.919440\n-3.833586 -8.047278 -3.919440\nSr Mn B O\n20 16 4 50\ndirect\n0.383963 0.847023 0.876766 Sr\n0.384722 0.641920 0.082413 Sr\n0.383518 0.447208 0.290133 Sr\n0.382966 0.047523 0.688723 Sr\n0.383610 0.248153 0.489819 Sr\n0.107752 0.752977 0.523234 Sr\n0.119211 0.552477 0.711277 Sr\n0.121582 0.351847 0.910181 Sr\n0.109054 0.958080 0.317587 Sr\n0.120860 0.152792 0.109867 Sr\n0.639157 0.752905 0.514126 Sr\n0.641996 0.551345 0.707661 Sr\n0.639158 0.351446 0.908115 Sr\n0.635754 0.954995 0.313588 Sr\n0.639201 0.152429 0.107753 Sr\n0.906188 0.847095 0.885874 Sr\n0.904338 0.645005 0.086412 Sr\n0.899383 0.447571 0.292247 Sr\n0.901002 0.048655 0.692339 Sr\n0.898719 0.248554 0.491885 Sr\n0.752468 0.699899 0.804015 Mn\n0.760784 0.497754 0.997607 Mn\n0.759377 0.299773 0.198627 Mn\n0.757704 0.900831 0.598685 Mn\n0.757660 0.101307 0.398986 Mn\n0.257220 0.699169 0.801315 Mn\n0.257953 0.498693 0.001014 Mn\n0.257777 0.300227 0.201373 Mn\n0.256383 0.900101 0.595985 Mn\n0.256145 0.102246 0.402393 Mn\n0.519065 0.800000 0.200000 Mn\n0.008857 0.999022 0.999394 Mn\n0.007982 0.200108 0.799983 Mn\n0.008074 0.399892 0.600017 Mn\n0.007272 0.600978 0.400606 Mn\n0.013667 0.800000 0.200000 Mn\n0.544899 0.997793 0.001587 B\n0.543988 0.199824 0.799567 B\n0.543380 0.400176 0.600433 B\n0.544280 0.602207 0.398413 B\n0.753116 0.800000 0.200000 O\n0.726139 0.600701 0.399721 O\n0.725610 0.400113 0.599868 O\n0.726561 0.999299 0.000279 O\n0.725592 0.199887 0.800132 O\n0.891138 0.648623 0.595498 O\n0.897059 0.446408 0.793143 O\n0.896370 0.247594 0.993052 O\n0.899346 0.850111 0.390239 O\n0.895241 0.048159 0.191960 O\n0.139696 0.749889 0.009761 O\n0.135360 0.551841 0.208040 O\n0.137016 0.352406 0.406948 O\n0.135259 0.951377 0.804502 O\n0.136610 0.153592 0.606857 O\n0.514707 0.694955 0.782589 O\n0.514708 0.495649 0.989591 O\n0.515276 0.297287 0.187938 O\n0.513142 0.898872 0.590299 O\n0.514912 0.097813 0.387812 O\n0.002313 0.701128 0.809701 O\n0.000537 0.502187 0.012188 O\n0.000501 0.302713 0.212062 O\n0.992251 0.905045 0.617411 O\n0.999948 0.104351 0.410409 O\n0.070752 0.701439 0.301992 O\n0.059135 0.500765 0.501432 O\n0.060928 0.300000 0.700000 O\n0.074184 0.898561 0.098008 O\n0.061332 0.099235 0.898568 O\n0.577449 0.754989 0.022809 O\n0.538122 0.572484 0.275113 O\n0.536624 0.370003 0.478061 O\n0.537979 0.966438 0.880134 O\n0.537935 0.169673 0.676963 O\n0.384552 0.633562 0.519866 O\n0.384571 0.430327 0.723037 O\n0.384688 0.229997 0.921939 O\n0.355248 0.845011 0.377191 O\n0.385719 0.027516 0.124887 O\n0.749541 0.803291 0.713332 O\n0.748652 0.602222 0.916543 O\n0.742348 0.406412 0.128167 O\n0.743775 0.007794 0.523234 O\n0.742022 0.207189 0.325942 O\n0.266163 0.796709 0.686668 O\n0.274802 0.592206 0.876766 O\n0.275153 0.392811 0.074058 O\n0.267416 0.997778 0.483457 O\n0.276928 0.193588 0.271833 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Mn-O-Sr",
"density": 4.769584992518881,
"density_atomic": 0.07439887166078425,
"volume": 1209.6957654189684,
"volume_molar": 8.094397973476632,
"formula_full": "Sr20 Mn16 B4 O50",
"formula_reduced": "Sr10Mn8B2O25",
"formula_anonymous": "A2B8C10D25",
"energy": -696.47201427,
"energy_per_atom": -7.738577936333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -635.43401427,
"band_gap": 0.2632999999999996,
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"is_magnetic": true,
"total_magnetization": 64.0006826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.381000Z",
"spacegroup": 5
},
{
"id": "mp-1202220",
"created_at": "2022-09-04T14:40:33.161450Z",
"structure_string": "K4 Fe16 P12 O48\n1.0\n6.351140 0.000000 0.000000\n0.000000 9.936710 0.000000\n0.000000 0.000000 16.720773\nK Fe P O\n4 16 12 48\ndirect\n0.000000 0.291063 0.468339 K\n0.000000 0.708937 0.531661 K\n0.500000 0.791063 0.031661 K\n0.500000 0.208937 0.968339 K\n0.500000 0.038301 0.405616 Fe\n0.500000 0.961699 0.594384 Fe\n0.000000 0.538301 0.094384 Fe\n0.000000 0.461699 0.905616 Fe\n0.500000 0.482846 0.362438 Fe\n0.500000 0.517154 0.637562 Fe\n0.000000 0.982846 0.137562 Fe\n0.000000 0.017154 0.862438 Fe\n0.249083 0.750445 0.295857 Fe\n0.249083 0.249555 0.704143 Fe\n0.250917 0.250445 0.204143 Fe\n0.250917 0.749555 0.795857 Fe\n0.750917 0.249555 0.704143 Fe\n0.750917 0.750445 0.295857 Fe\n0.749083 0.749555 0.795857 Fe\n0.749083 0.250445 0.204143 Fe\n0.000000 0.042398 0.333922 P\n0.000000 0.957602 0.666078 P\n0.500000 0.542398 0.166078 P\n0.500000 0.457602 0.833922 P\n0.000000 0.459023 0.284710 P\n0.000000 0.540977 0.715290 P\n0.500000 0.959023 0.215290 P\n0.500000 0.040977 0.784710 P\n0.500000 0.712996 0.462604 P\n0.500000 0.287004 0.537396 P\n0.000000 0.212996 0.037396 P\n0.000000 0.787004 0.962604 P\n0.000000 0.886915 0.319945 O\n0.000000 0.113085 0.680055 O\n0.500000 0.386915 0.180055 O\n0.500000 0.613085 0.819945 O\n0.000000 0.614923 0.277426 O\n0.000000 0.385077 0.722574 O\n0.500000 0.114923 0.222574 O\n0.500000 0.885077 0.777426 O\n0.197771 0.087104 0.379214 O\n0.197771 0.912896 0.620786 O\n0.302229 0.587104 0.120786 O\n0.302229 0.412896 0.879214 O\n0.802229 0.912896 0.620786 O\n0.802229 0.087104 0.379214 O\n0.697771 0.412896 0.879214 O\n0.697771 0.587104 0.120786 O\n0.500000 0.896321 0.302741 O\n0.500000 0.103679 0.697259 O\n0.000000 0.396321 0.197259 O\n0.000000 0.603679 0.802741 O\n0.000000 0.114117 0.247693 O\n0.000000 0.885883 0.752307 O\n0.500000 0.614117 0.252307 O\n0.500000 0.385883 0.747693 O\n0.500000 0.356286 0.456109 O\n0.500000 0.643714 0.543891 O\n0.000000 0.856286 0.043891 O\n0.000000 0.143714 0.956109 O\n0.304337 0.669170 0.411323 O\n0.304337 0.330830 0.588677 O\n0.195663 0.169170 0.088677 O\n0.195663 0.830830 0.911323 O\n0.695663 0.330830 0.588677 O\n0.695663 0.669170 0.411323 O\n0.804337 0.830830 0.911323 O\n0.804337 0.169170 0.088677 O\n0.798005 0.404544 0.324441 O\n0.798005 0.595456 0.675559 O\n0.701995 0.904544 0.175559 O\n0.701995 0.095456 0.824441 O\n0.201995 0.595456 0.675559 O\n0.201995 0.404544 0.324441 O\n0.298005 0.095456 0.824441 O\n0.298005 0.904544 0.175559 O\n0.500000 0.867296 0.478186 O\n0.500000 0.132704 0.521814 O\n0.000000 0.367296 0.021814 O\n0.000000 0.632704 0.978186 O\n",
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"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-K-O-P",
"density": 3.4455391481027347,
"density_atomic": 0.07581224102425038,
"volume": 1055.2385593562663,
"volume_molar": 7.943493924778814,
"formula_full": "K4 Fe16 P12 O48",
"formula_reduced": "KFe4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -629.79083324,
"energy_per_atom": -7.8723854155,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -560.71883324,
"band_gap": 3.3722000000000003,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:04.478000Z",
"spacegroup": 58
},
{
"id": "mp-778500",
"created_at": "2022-09-04T14:41:24.127612Z",
"structure_string": "Li10 Ti2 Mn18 O40\n1.0\n4.217391 -4.092929 0.008134\n-4.233171 -0.006252 -4.324025\n12.674415 16.424637 -12.920486\nLi Ti Mn O\n10 2 18 40\ndirect\n0.988605 0.000788 0.997675 Li\n0.711541 0.353970 0.051686 Li\n0.505587 0.757843 0.251673 Li\n0.794940 0.394581 0.199740 Li\n0.608951 0.788455 0.400717 Li\n0.293426 0.135382 0.447543 Li\n0.100835 0.556461 0.650423 Li\n0.406229 0.212424 0.599741 Li\n0.186541 0.589900 0.797644 Li\n0.905262 0.960357 0.852248 Li\n0.255678 0.882159 0.126191 Ti\n0.755825 0.895951 0.621858 Ti\n0.350722 0.676297 0.025061 Mn\n0.250026 0.376631 0.124450 Mn\n0.058920 0.770819 0.326359 Mn\n0.751325 0.878148 0.124729 Mn\n0.145064 0.080644 0.225814 Mn\n0.057007 0.271993 0.325287 Mn\n0.553120 0.268449 0.325166 Mn\n0.348093 0.672286 0.524395 Mn\n0.848390 0.670141 0.523612 Mn\n0.951349 0.450952 0.424380 Mn\n0.644084 0.572358 0.723616 Mn\n0.144931 0.068994 0.724402 Mn\n0.445532 0.979689 0.924821 Mn\n0.850105 0.175362 0.523623 Mn\n0.447175 0.480719 0.924576 Mn\n0.641210 0.068606 0.724540 Mn\n0.546866 0.275225 0.824679 Mn\n0.947081 0.483064 0.924557 Mn\n0.095094 0.548428 0.078171 O\n0.546218 0.000908 0.079586 O\n0.347667 0.942662 0.282535 O\n0.552173 0.554957 0.081075 O\n0.456223 0.753493 0.169498 O\n0.044342 0.996038 0.079924 O\n0.221639 0.578677 0.374538 O\n0.406704 0.206384 0.172007 O\n0.956180 0.760354 0.172676 O\n0.888873 0.960909 0.278863 O\n0.331202 0.396877 0.276921 O\n0.126707 0.766713 0.473275 O\n0.121810 0.317497 0.475053 O\n0.039861 0.523121 0.565791 O\n0.246226 0.127719 0.367019 O\n0.944944 0.201145 0.165756 O\n0.773864 0.588676 0.373988 O\n0.863642 0.414796 0.283743 O\n0.659757 0.825620 0.484070 O\n0.027114 0.037989 0.574923 O\n0.783740 0.150909 0.375499 O\n0.344193 0.939513 0.767207 O\n0.572401 0.573513 0.576100 O\n0.678504 0.311507 0.474343 O\n0.487614 0.752555 0.679168 O\n0.847905 0.944717 0.768172 O\n0.937078 0.754794 0.678120 O\n0.244746 0.657757 0.880503 O\n0.580893 0.031676 0.576052 O\n0.441067 0.197055 0.680905 O\n0.350302 0.388524 0.769494 O\n0.150363 0.802602 0.969232 O\n0.800487 0.390059 0.768848 O\n0.602748 0.812846 0.970517 O\n0.150183 0.355471 0.967537 O\n0.290511 0.147860 0.878547 O\n0.937747 0.193639 0.678700 O\n0.744321 0.609322 0.881835 O\n0.741022 0.160264 0.878381 O\n0.648309 0.302722 0.968244 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.9854683054255116,
"density_atomic": 0.0936493352916916,
"volume": 747.4692669410786,
"volume_molar": 6.430521627561699,
"formula_full": "Li10 Ti2 Mn18 O40",
"formula_reduced": "Li5TiMn9O20",
"formula_anonymous": "AB5C9D20",
"energy": -550.9546238,
"energy_per_atom": -7.8707803400000005,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -493.4506238,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 64.0005149,
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"updated_at": "2021-11-28T01:35:22.303000Z",
"spacegroup": 1
}
]
}